2-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]ethanamine

C24H27F3N6O3 — CID 72544196

IUPAC2-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]ethanamine
SMILESCN1CCN(CCNCc2cc(-c3ccc(OC(F)(F)F)cc3)nn2-c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C24H27F3N6O3/c1-30-12-14-31(15-13-30)11-10-28-17-21-16-23(18-2-8-22(9-3-18)36-24(25,26)27)29-32(21)19-4-6-20(7-5-19)33(34)35/h2-9,16,28H,10-15,17H2,1H3
InChIKeySJZPPPOVNVWNSB-UHFFFAOYSA-N
MW504.51 g/mol
LogP3.68
Rot. Bonds9

About 2-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]ethanamine

2-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]ethanamine (PubChem CID 72544196) has the molecular formula C24H27F3N6O3 and a molecular weight of 504.51 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]ethanamine
PubChem CID72544196
Molecular FormulaC24H27F3N6O3
Molecular Weight504.51 g/mol
Exact Mass504.21
IUPAC Name2-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]ethanamine
SMILESCN1CCN(CCNCc2cc(-c3ccc(OC(F)(F)F)cc3)nn2-c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C24H27F3N6O3/c1-30-12-14-31(15-13-30)11-10-28-17-21-16-23(18-2-8-22(9-3-18)36-24(25,26)27)29-32(21)19-4-6-20(7-5-19)33(34)35/h2-9,16,28H,10-15,17H2,1H3
InChIKeySJZPPPOVNVWNSB-UHFFFAOYSA-N
XLogP3.68
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.51
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]propan-1-amine
CID 72544425
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]methyl]ethanamine
CID 142679914
3-(3,4-dimethylphenyl)-1-(4-nitrophenyl)-N-(2-piperidin-1-ylethyl)pyrazole-5-carboxamide
CID 42758402
methyl 3-(4-chlorophenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate
CID 175820685
1-[(4-nitrophenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]pyridin-2-one
CID 172749806
N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenyl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide
CID 170695556
3-[3-propyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]propanal
CID 86639938
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4-nitrobenzenesulfonamide
CID 42267548
N-[2-(3-methylimidazolidin-1-yl)ethyl]-4-nitroaniline
CID 59919167
3-(3,4-dimethylphenyl)-N-ethoxy-1-(4-nitrophenyl)pyrazole-5-carboxamide
CID 42758408
4-methyl-2-[4-[2-(4-nitrophenyl)ethylamino]phenyl]-1,2,4-triazol-3-one
CID 86790414
[3-(4-methoxyphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 4557754

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]ethanamine?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]ethanamine (CID 72544196) is 2-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]ethanamine.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]ethanamine?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]ethanamine is CN1CCN(CCNCc2cc(-c3ccc(OC(F)(F)F)cc3)nn2-c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]ethanamine?
The InChIKey is SJZPPPOVNVWNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6O3/c1-30-12-14-31(15-13-30)11-10-28-17-21-16-23(18-2-8-22(9-3-18)36-24(25,26)27)29-32(21)19-4-6-20(7-5-19)33(34)35/h2-9,16,28H,10-15,17H2,1H3.
What are the key properties of 2-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]ethanamine?
2-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]ethanamine has a molecular weight of 504.51 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 72544196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).